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ThMg2Hg3

Alexandria ALEX

Alex-ID: agm044007129 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
ThMg2Hg3
Alex-ID
agm044007129
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
286.64
ų
Cell a
4.9554
Å
Cell b
4.9554
Å
Cell c
13.4788
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThMg2Hg3
Th
2.00 · 16.7%
Mg
4.00 · 33.3%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0128
eV/atom
Formation energy
-0.2328
eV/atom
Corrected total energy
-26.1829
eV
Raw total energy
-26.1829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2880
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

ThMgHg2 MgHg

Computed at

2025-04-15 06:44:12

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044007129).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm044007129
data_agm044007129
_cell_length_a     4.95543
_cell_length_b     4.95543
_cell_length_c     13.47876
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       286.64379
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Th1 Th 0.33333 0.66667 0.67334 1.00000
  Th2 Th 0.66667 0.33333 0.32666 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Mg2 Mg 0.33333 0.66667 0.15519 1.00000
  Mg3 Mg 0.66667 0.33333 0.84481 1.00000
  Mg4 Mg 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.33333 0.66667 0.42903 1.00000
  Hg2 Hg 0.66667 0.33333 0.07914 1.00000
  Hg3 Hg 0.00000 0.00000 0.77915 1.00000
  Hg4 Hg 0.00000 0.00000 0.22085 1.00000
  Hg5 Hg 0.33333 0.66667 0.92086 1.00000
  Hg6 Hg 0.66667 0.33333 0.57097 1.00000
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